5307716
  -OEChem-05102422512D

 44 48  0     0  0  0  0  0  0999 V2000
    4.5274    1.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.7533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359   -0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5147   -2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9823    1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    3.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    3.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    3.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -1.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713    0.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762    1.6852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3934    1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -3.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6 23  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/gAAHAAYAAAADAjBHgQ38PfMEACiAyZjZACShCsxgqAd2CA4ZJiIKOLA2dGEpAh4mALIyCcQgMAOgACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-ethyl-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbazol-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
9-ethyl-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-carbazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-ethyl-<I>N</I>-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbazol-3-amine

> <PUBCHEM_IUPAC_NAME>
9-ethyl-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbazol-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-ethyl-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbazol-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9-ethylcarbazol-3-yl)-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N6/c1-3-25-17-7-5-4-6-15(17)16-11-14(8-9-18(16)25)24-19-10-13(2)23-20-21-12-22-26(19)20/h4-12,24H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLGRAIQONDDWCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
342.15929460

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N6

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)NC3=CC(=NC4=NC=NN34)C)C5=CC=CC=C51

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)NC3=CC(=NC4=NC=NN34)C)C5=CC=CC=C51

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.15929460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  9  8
10  16  8
12  14  8
13  17  8
14  17  8
15  19  8
16  20  8
19  20  8
21  22  8
22  24  8
3  21  8
3  23  8
3  5  8
4  23  8
4  24  8
5  26  8
6  23  8
6  26  8
7  13  8
7  8  8
8  10  8
8  12  8
9  10  8
9  15  8

$$$$